On Wed, 2015-03-04 at 22:31 +0330, Tayebeh Roohande wrote: > in output there is this warning > "SCF correction compared to forces is large, reduce conv_thr" > I am very thankful any to solve this problem.
it is not a problem: your forces are very small anyway and the estimated scf error is in the order of 10% of the (very small) forces Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
